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<p>This study explores the potential of C<sub>3</sub>N<sub>2</sub> nanosheets as a gas sensor for detecting harmful industrial gases like NH<sub>3</sub>, NCl<sub>3</sub>, NF<sub>3</sub>, COCl<sub>2</sub>, and SOCl<sub>2</sub> using DFT computations. The interaction and adsorption of these gases on the C<sub>3</sub>N<sub>2</sub> surface were analyzed using methods such as frontier molecular orbitals (FMO), natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and electron density difference (EDD). The interaction energies ranged from − 17.37 to − 9.04 kcal/mole, with SOCl<sub>2</sub> showing the highest interaction energy. The charge transfer and (<i>E</i><sub>HOMO</sub>-<i>E</i><sub>LUMO</sub>) energy gaps were slightly reduced for NH<sub>3</sub> and COCl<sub>2</sub>, suggesting effective sensing capability. The QTAIM analysis confirmed non-covalent interactions between the gases and the C<sub>3</sub>N<sub>2</sub> surface. Overall, the results demonstrate that C<sub>3</sub>N<sub>2</sub> nanosheet is more sensitive for detecting and trapping NH<sub>3</sub> and COCl<sub>2</sub>.</p>

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DFT-based evaluation of C3N2 nanosheet as sensor against industrial gaseous effluents: NH3, NCl3, NF3, COCl2, and SOCl2

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • Kinza Hanif,
  • Riaz Hussain,
  • Kiran Lal,
  • Muhammad Durair Sajjad Haider,
  • Ajaz Hussain,
  • Khaled Fahmi Fawy,
  • Khurshid Ayub

摘要

This study explores the potential of C3N2 nanosheets as a gas sensor for detecting harmful industrial gases like NH3, NCl3, NF3, COCl2, and SOCl2 using DFT computations. The interaction and adsorption of these gases on the C3N2 surface were analyzed using methods such as frontier molecular orbitals (FMO), natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and electron density difference (EDD). The interaction energies ranged from − 17.37 to − 9.04 kcal/mole, with SOCl2 showing the highest interaction energy. The charge transfer and (EHOMO-ELUMO) energy gaps were slightly reduced for NH3 and COCl2, suggesting effective sensing capability. The QTAIM analysis confirmed non-covalent interactions between the gases and the C3N2 surface. Overall, the results demonstrate that C3N2 nanosheet is more sensitive for detecting and trapping NH3 and COCl2.